College of Life Sciences, Key Laboratory of Plant Secondary Metabolism and Regulation of Zhejiang Province, Zhejiang Sci-Tech University, Hangzhou, 310018, China.
School of Art and Design, Zhejiang Sci-Tech University, Hangzhou, 310018, China.
Sci Rep. 2024 Jun 4;14(1):12780. doi: 10.1038/s41598-024-62363-x.
Danshen, a prominent herb in traditional Chinese medicine (TCM), is known for its potential to enhance physiological functions such as blood circulation, immune response, and resolve blood stasis. Despite the effectiveness of COVID-19 vaccination efforts, some individuals still face severe complications post-infection, including pulmonary fibrosis, myocarditis arrhythmias and stroke. This study employs a network pharmacology and molecular docking approach to investigate the potential mechanisms underlying the therapeutic effects of candidate components and targets from Danshen in the treatment of complications in COVID-19. Candidate components and targets from Danshen were extracted from the TCMSP Database, while COVID-19-related targets were obtained from Genecards. Venn diagram analysis identified common targets. A Protein-Protein interaction (PPI) network and gene enrichment analysis elucidated potential therapeutic mechanisms. Molecular docking evaluated interactions between core targets and candidate components, followed by molecular dynamics simulations to assess stability. We identified 59 potential candidate components and 123 targets in Danshen for COVID-19 treatment. PPI analysis revealed 12 core targets, and gene enrichment analysis highlighted modulated pathways. Molecular docking showed favorable interactions, with molecular dynamics simulations indicating high stability of key complexes. Receiver operating characteristic (ROC) curves validated the docking protocol. Our study unveils candidate compounds, core targets, and molecular mechanisms of Danshen in COVID-19 treatment. These findings provide a scientific foundation for further research and potential development of therapeutic drugs.
丹参是一种在中国传统医学中备受推崇的草药，以其促进血液循环、免疫反应和活血化瘀等生理功能而闻名。尽管 COVID-19 疫苗接种工作卓有成效，但仍有部分感染者在感染后出现严重并发症，包括肺纤维化、心肌炎心律失常和中风。本研究采用网络药理学和分子对接方法，探讨丹参候选成分和靶点治疗 COVID-19 并发症的潜在机制。丹参的候选成分和靶点从 TCMSP 数据库中提取，而 COVID-19 相关靶点则从 Genecards 中获得。Venn 图分析确定了共同靶点。蛋白质-蛋白质相互作用（PPI）网络和基因富集分析阐明了潜在的治疗机制。分子对接评估了核心靶点和候选成分之间的相互作用，随后进行分子动力学模拟以评估稳定性。我们确定了丹参中治疗 COVID-19 的 59 种潜在候选成分和 123 个靶点。PPI 分析揭示了 12 个核心靶点，基因富集分析突出了调节途径。分子对接显示了有利的相互作用，分子动力学模拟表明关键复合物具有高稳定性。接收者操作特征（ROC）曲线验证了对接方案。本研究揭示了丹参治疗 COVID-19 的候选化合物、核心靶点和分子机制。这些发现为进一步研究和潜在治疗药物的开发提供了科学依据。
